(3R)-1-[6-amino-2-(diethylamino)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 709462
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: n1c(nc(cc1N1C[C@@H](CC1)O)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(cc(n1)N)N1CC[C@H](C1)O)CC
• InChI: InChI=1S/C12H21N5O/c1-3-16(4-2)12-14-10(13)7-11(15-12)17-6-5-9(18)8-17/h7,9,18H,3-6,8H2,1-2H3,(H2,13,14,15)/t9-/m1/s1
• InChIKey: VXVVSTSYHXKELU-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[6-amino-2-(diethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[6-amino-2-(diethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: (3R)-1-[6-amino-2-(diethylamino)pyrimidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829904
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.057296444
• LogD (pH = 7.4): 1.184945
• Log P: 1.276314
• 摩尔折射率: 75.209 cm^3
• 极化性: 26.590693 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.51
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4